BC
Alexandria ALEXAlex-ID: agm006147243 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_3512_spg8
B4C C
2023-08-18 12:13:01.176478
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006147243).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm006147243
data_agm006147243
_cell_length_a 4.49146
_cell_length_b 4.49147
_cell_length_c 6.47743
_cell_angle_alpha 107.40167
_cell_angle_beta 107.40168
_cell_angle_gamma 31.90803
_cell_volume 65.64089
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B1 B 0.03883 0.03883 0.02393 1.00000
B2 B 0.19272 0.19272 0.81149 1.00000
B3 B 0.42309 0.42309 0.84157 1.00000
B4 B 0.56749 0.56749 0.63252 1.00000
B5 B 0.77582 0.77582 0.43625 1.00000
C1 C 0.23985 0.23985 0.07261 1.00000
C2 C 0.36701 0.36701 0.59086 1.00000
C3 C 0.57809 0.57809 0.38400 1.00000
C4 C 0.81309 0.81309 0.19644 1.00000
C5 C 0.00402 0.00402 0.26034 1.00000
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